7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C31H34N4O4S — CID 71151933

IUPAC7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cc2N1
InChIInChI=1S/C31H34N4O4S/c36-31-14-12-24-11-13-25(23-28(24)32-31)39-22-5-4-16-33-18-20-34(21-19-33)29-9-6-10-30-27(29)15-17-35(30)40(37,38)26-7-2-1-3-8-26/h1-3,6-11,13,15,17,23H,4-5,12,14,16,18-22H2,(H,32,36)
InChIKeyMVUPPHQTJNNNFZ-UHFFFAOYSA-N
MW558.70 g/mol
LogP4.74
Rot. Bonds9

About 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 71151933) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID71151933
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cc2N1
InChIInChI=1S/C31H34N4O4S/c36-31-14-12-24-11-13-25(23-28(24)32-31)39-22-5-4-16-33-18-20-34(21-19-33)29-9-6-10-30-27(29)15-17-35(30)40(37,38)26-7-2-1-3-8-26/h1-3,6-11,13,15,17,23H,4-5,12,14,16,18-22H2,(H,32,36)
InChIKeyMVUPPHQTJNNNFZ-UHFFFAOYSA-N
XLogP4.74
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 71151933) is 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MVUPPHQTJNNNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c36-31-14-12-24-11-13-25(23-28(24)32-31)39-22-5-4-16-33-18-20-34(21-19-33)29-9-6-10-30-27(29)15-17-35(30)40(37,38)26-7-2-1-3-8-26/h1-3,6-11,13,15,17,23H,4-5,12,14,16,18-22H2,(H,32,36).
What are the key properties of 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 558.70 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 71151933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).